N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide

C19H12ClN3O4S — CID 41179091

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(Cc2ccc3c(c2)OCO3)o1)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H12ClN3O4S/c20-16-11-3-1-2-4-14(11)28-17(16)18(24)21-19-23-22-15(27-19)8-10-5-6-12-13(7-10)26-9-25-12/h1-7H,8-9H2,(H,21,23,24)
InChIKeyVZOFQNASGPUKCW-UHFFFAOYSA-N
MW413.84 g/mol
LogP4.51
Rot. Bonds4

About N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 41179091) has the molecular formula C19H12ClN3O4S and a molecular weight of 413.84 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID41179091
Molecular FormulaC19H12ClN3O4S
Molecular Weight413.84 g/mol
Exact Mass413.02
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(Cc2ccc3c(c2)OCO3)o1)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H12ClN3O4S/c20-16-11-3-1-2-4-14(11)28-17(16)18(24)21-19-23-22-15(27-19)8-10-5-6-12-13(7-10)26-9-25-12/h1-7H,8-9H2,(H,21,23,24)
InChIKeyVZOFQNASGPUKCW-UHFFFAOYSA-N
XLogP4.51
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 16917365
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-benzoylbenzamide
CID 41179053
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 41179166
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 41179182
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 1192955
4-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41179333
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
CID 41179193
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16820716
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzamide
CID 41179036
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-phenoxypropanamide
CID 41179095
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41179087

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide (CID 41179091) is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(Cc2ccc3c(c2)OCO3)o1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is VZOFQNASGPUKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O4S/c20-16-11-3-1-2-4-14(11)28-17(16)18(24)21-19-23-22-15(27-19)8-10-5-6-12-13(7-10)26-9-25-12/h1-7H,8-9H2,(H,21,23,24).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 413.84 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41179091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).